GENERAL INFO

Title: 000231474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.676362538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 -0.0209 -2.1042 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5938 -88.9753 -84.4748 4.6445 -5.1714 6.6016

JOB |

Energies

Energy Value Units
SCF Done: -690.676328461 Eh
Zero-point correction 0.244084 Eh
Thermal correction to Energy 0.261123 Eh
Thermal correction to Enthalpy 0.262067 Eh
Thermal correction to Gibbs Free Energy 0.198278 Eh
Sum of electronic and zero-point Energies -690.432244 Eh
Sum of electronic and thermal Energies -690.415205 Eh
Sum of electronic and thermal Enthalpies -690.414261 Eh
Sum of electronic and thermal Free Energies -690.478050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -0.3473 2.0763 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5937 -86.8306 -86.8014 -3.8123 -5.8377 -6.9679

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